tert-butyl 4-[4-oxo-4-[2-[(3-oxo-1-phenyl-3-phenylmethoxypropyl)carbamoyl]pyrrolidin-1-yl]butanoyl]piperazine-1-carboxylate

C34H44N4O7 — CID 622843

IUPACtert-butyl 4-[4-oxo-4-[2-[(3-oxo-1-phenyl-3-phenylmethoxypropyl)carbamoyl]pyrrolidin-1-yl]butanoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)CCC(=O)N2CCCC2C(=O)NC(CC(=O)OCc2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C34H44N4O7/c1-34(2,3)45-33(43)37-21-19-36(20-22-37)29(39)16-17-30(40)38-18-10-15-28(38)32(42)35-27(26-13-8-5-9-14-26)23-31(41)44-24-25-11-6-4-7-12-25/h4-9,11-14,27-28H,10,15-24H2,1-3H3,(H,35,42)
InChIKeyLSOMDQQTMLLZPG-UHFFFAOYSA-N
MW620.75 g/mol
LogP3.83
Rot. Bonds10

About tert-butyl 4-[4-oxo-4-[2-[(3-oxo-1-phenyl-3-phenylmethoxypropyl)carbamoyl]pyrrolidin-1-yl]butanoyl]piperazine-1-carboxylate

tert-butyl 4-[4-oxo-4-[2-[(3-oxo-1-phenyl-3-phenylmethoxypropyl)carbamoyl]pyrrolidin-1-yl]butanoyl]piperazine-1-carboxylate (PubChem CID 622843) has the molecular formula C34H44N4O7 and a molecular weight of 620.75 g/mol. Its IUPAC name is tert-butyl 4-[4-oxo-4-[2-[(3-oxo-1-phenyl-3-phenylmethoxypropyl)carbamoyl]pyrrolidin-1-yl]butanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-oxo-4-[2-[(3-oxo-1-phenyl-3-phenylmethoxypropyl)carbamoyl]pyrrolidin-1-yl]butanoyl]piperazine-1-carboxylate
PubChem CID622843
Molecular FormulaC34H44N4O7
Molecular Weight620.75 g/mol
Exact Mass620.32
IUPAC Nametert-butyl 4-[4-oxo-4-[2-[(3-oxo-1-phenyl-3-phenylmethoxypropyl)carbamoyl]pyrrolidin-1-yl]butanoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)CCC(=O)N2CCCC2C(=O)NC(CC(=O)OCc2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C34H44N4O7/c1-34(2,3)45-33(43)37-21-19-36(20-22-37)29(39)16-17-30(40)38-18-10-15-28(38)32(42)35-27(26-13-8-5-9-14-26)23-31(41)44-24-25-11-6-4-7-12-25/h4-9,11-14,27-28H,10,15-24H2,1-3H3,(H,35,42)
InChIKeyLSOMDQQTMLLZPG-UHFFFAOYSA-N
XLogP3.83
TPSA125.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.75
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[4-oxo-4-[2-[(3-oxo-1-phenyl-3-phenylmethoxypropyl)carbamoyl]pyrrolidin-1-yl]butanoyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (2S)-2-[[(2R)-4-oxo-4-phenylmethoxybutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 59924108
dibenzyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]pentanedioate
CID 67580591
tert-butyl (2S)-2-[(2S)-2-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 132513343
benzyl 2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]acetate
CID 23278389
tert-butyl (2S)-2-[[(2S)-1-[[(2S)-4-amino-1,4-dioxo-1-phenylmethoxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 175971282
tert-butyl (2S)-2-(phenylmethoxycarbamoyl)pyrrolidine-1-carboxylate
CID 23258205
1-O-benzyl 4-O-tert-butyl 2-(propan-2-ylcarbamoyl)piperazine-1,4-dicarboxylate
CID 21059984
benzyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 13118734
tert-butyl 2-(phenylmethoxycarbamoyl)piperidine-1-carboxylate
CID 60596105
benzyl 2-[[(2S)-1,1-diethoxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 66870212
tert-butyl 4-[2-(cyclohexanecarbonylamino)-2-phenylethyl]piperidine-1-carboxylate
CID 137373058
benzyl 4-(2-aminoacetyl)piperazine-1-carboxylate;benzyl 4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]piperazine-1-carboxylate
CID 159098359

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-oxo-4-[2-[(3-oxo-1-phenyl-3-phenylmethoxypropyl)carbamoyl]pyrrolidin-1-yl]butanoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-oxo-4-[2-[(3-oxo-1-phenyl-3-phenylmethoxypropyl)carbamoyl]pyrrolidin-1-yl]butanoyl]piperazine-1-carboxylate (CID 622843) is tert-butyl 4-[4-oxo-4-[2-[(3-oxo-1-phenyl-3-phenylmethoxypropyl)carbamoyl]pyrrolidin-1-yl]butanoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-oxo-4-[2-[(3-oxo-1-phenyl-3-phenylmethoxypropyl)carbamoyl]pyrrolidin-1-yl]butanoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-oxo-4-[2-[(3-oxo-1-phenyl-3-phenylmethoxypropyl)carbamoyl]pyrrolidin-1-yl]butanoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)CCC(=O)N2CCCC2C(=O)NC(CC(=O)OCc2ccccc2)c2ccccc2)CC1.
What is the InChIKey of tert-butyl 4-[4-oxo-4-[2-[(3-oxo-1-phenyl-3-phenylmethoxypropyl)carbamoyl]pyrrolidin-1-yl]butanoyl]piperazine-1-carboxylate?
The InChIKey is LSOMDQQTMLLZPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N4O7/c1-34(2,3)45-33(43)37-21-19-36(20-22-37)29(39)16-17-30(40)38-18-10-15-28(38)32(42)35-27(26-13-8-5-9-14-26)23-31(41)44-24-25-11-6-4-7-12-25/h4-9,11-14,27-28H,10,15-24H2,1-3H3,(H,35,42).
What are the key properties of tert-butyl 4-[4-oxo-4-[2-[(3-oxo-1-phenyl-3-phenylmethoxypropyl)carbamoyl]pyrrolidin-1-yl]butanoyl]piperazine-1-carboxylate?
tert-butyl 4-[4-oxo-4-[2-[(3-oxo-1-phenyl-3-phenylmethoxypropyl)carbamoyl]pyrrolidin-1-yl]butanoyl]piperazine-1-carboxylate has a molecular weight of 620.75 g/mol, XLogP of 3.83, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-oxo-4-[2-[(3-oxo-1-phenyl-3-phenylmethoxypropyl)carbamoyl]pyrrolidin-1-yl]butanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 622843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).